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Interaction between artemisinin and heme. A Density Functional Theory study of structures and interaction energies.

Abstract：

:Malaria is an infectious disease caused by the unicellular parasite Plasmodium sp. Currently, the malaria parasite is becoming resistant to the traditional pharmacological alternatives, which are ineffective. Artemisinin is the most recent advance in the chemotherapy of malaria. Since it has been proven that artemisinin may act on intracellular heme, we have undertaken a systematic study of several interactions and arrangements between artemisinin and heme. Density Functional Theory calculations were employed to calculate interaction energies, electronic states, and geometrical arrangements for the complex between the heme group and artemisinin. The results show that the interaction between the heme group and artemisinin at long distances occurs through a complex where the iron atom of the heme group retains its electronic features, leading to a quintet state as the most stable one. However, for interaction at short distances, due to artemisinin reduction by the heme group, the most stable complex has a septet spin state. These results suggest that a thermodynamically favorable interaction between artemisinin and heme may happen.

journal_name

Bioorg Med Chem

journal_title

Bioorganic & medicinal chemistry

authors

Araújo JQ,Carneiro JW,de Araujo MT,Leite FH,Taranto AG

doi

10.1016/j.bmc.2008.03.033

subject

Has Abstract

pub_date

2008-05-01 00:00:00

pages

5021-9

issue

9

eissn

0968-0896

issn

1464-3391

pii

S0968-0896(08)00258-7

journal_volume

16

pub_type

杂志文章

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